(3R,6S)-6-[(3R,5R,8R,9S,10R,13R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,6-triol
PubChem CID: 162886027
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,6S)-6-[(3R,5R,8R,9S,10R,13R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,6-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C30H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPXWHPSUIQJXSQ-BQPSNPIRSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.274 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.315 |
| Compound Name | (3R,6S)-6-[(3R,5R,8R,9S,10R,13R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,6-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 478.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4157996000000015 |
| Inchi | InChI=1S/C30H54O4/c1-25(2)21-10-9-20-19(27(21,5)15-13-23(25)31)11-16-29(7)22(12-17-28(20,29)6)30(8,34)18-14-24(32)26(3,4)33/h19-24,31-34H,9-18H2,1-8H3/t19-,20+,21-,22-,23+,24+,27+,28-,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@H](C([C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4[C@](C)(CC[C@H](C(C)(C)O)O)O)C)C)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Durio Carinatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Styrax Formosanus (Plant) Rel Props:Source_db:cmaup_ingredients